Information card for entry 7219652

Structure parameters

• Common name: 1,3-bis(4-nitrophenyl)urea
• Formula: C13 H10 N4 O5
• Calculated formula: C13 H10 N4 O5
• SMILES: c1(ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors
• Authors of publication: Kirby, Isabelle L.; Pitak, Mateusz B.; Wilson, Claire; Gale, Philip A.; Coles, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 2815
• a: 13.8899 ± 0.0018 Å
• b: 24.389 ± 0.003 Å
• c: 3.6682 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.6 ± 0.3 ų
• Cell temperature: 35 ± 2 K
• Ambient diffraction temperature: 35 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No